[gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation

[Du, Yu]

Hi Berk,


Thanks for your reply.


I will try to ...


Best, 
Yu
-----原始邮件-----
发件人:"Berk Hess" <hess at kth.se>
发送时间:2020-03-26 18:25:27 (星期四)
收件人: gmx-developers at gromacs.org
抄送:
主题: Re: [gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation


Hi,

We do not have this functionality. If you really want it, you could code it yourself.

Cheers,

Berk

On 2020-03-26 09:35, Du, Yu wrote:

Hi GMX-developers, 


Before filing my first issue in the brand new GROMACS site on GitLab, I would like to ask for some advice in the dev mail list first.


It will be appreciated if GROMACS have more control on van der Waals decouping in free energy calculation, i.e. adding vdw-repulsive-lambdas and vdw-attractive-lambdas options.


I notice that OpenMM can fulfill this function in Michael R. Shirts's paper (https://doi.org/10.1021/ct501047e).

Is it possible to realize it in GROMACS?

--
Du, Yu
PhD Student,
Shanghai Institute of Organic Chemistry
345 Ling Ling Rd., Shanghai, China. 
Zip: 200032, Tel: (86) 021 5492 5275

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